MMsINC Database Search


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MMsINC code: MMs02091397

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccccc1C=1C(Oc2c(ccc(OC)c2)C=1C)=O

InChI:

InChI=1/C17H13ClO3/c1-10-12-8-7-11(20-2)9-15(12)21-17(19)16(10)13-5-3-4-6-14(13)18/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.019 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -5.66356	SlogP: 4.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0558401	Sterimol/B1: 2.20805	Sterimol/B2: 2.77707	Sterimol/B3: 4.99418
Sterimol/B4: 6.18788	Sterimol/L: 16.4553

Surface and Volume Properties
Accessible surface: 497.809	Positive charged surface: 271.68	Negative charged surface: 226.129	Volume: 273.5
Hydrophobic surface: 433.543	Hydrophilic surface: 64.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.